N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 394897
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCc1nc2c([nH]1)ccc(c2C)C
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C19H19N5O/c1-12-3-5-15-18(13(12)2)23-16(22-15)7-8-21-19(25)14-4-6-17-20-9-10-24(17)11-14/h3-6,9-11H,7-8H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: SQHBQJDBKQBEGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(4,5-dimethyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.573028
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.90307045
• LogD (pH = 7.4): 2.135651
• Log P: 2.1816192
• 摩尔折射率: 97.5434 cm^3
• 极化性: 37.241405 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.55
• LOG S: -4.92
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4